(1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C14H20N6O3S — CID 118791969

IUPAC(1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C14H20N6O3S/c1-9-14(10(2)18(3)16-9)24(21,22)19-5-4-12-13(7-19)23-8-11-6-15-17-20(11)12/h6,12-13H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyABGQWBOGHYXMFZ-STQMWFEESA-N
MW352.42 g/mol
LogP0.16
Rot. Bonds2

About (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118791969) has the molecular formula C14H20N6O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118791969
Molecular FormulaC14H20N6O3S
Molecular Weight352.42 g/mol
Exact Mass352.13
IUPAC Name(1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C14H20N6O3S/c1-9-14(10(2)18(3)16-9)24(21,22)19-5-4-12-13(7-19)23-8-11-6-15-17-20(11)12/h6,12-13H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1
InChIKeyABGQWBOGHYXMFZ-STQMWFEESA-N
XLogP0.16
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118791969) is (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H]2[C@H](C1)OCc1cnnn12.
What is the InChIKey of (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is ABGQWBOGHYXMFZ-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N6O3S/c1-9-14(10(2)18(3)16-9)24(21,22)19-5-4-12-13(7-19)23-8-11-6-15-17-20(11)12/h6,12-13H,4-5,7-8H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 352.42 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118791969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).